LAMMPS (17 Apr 2024 - Development - patch_5May2020-18508-g3c0eaf6870-modified)
# ------ 2D water balloon ------ #

dimension          2
units              lj
atom_style         hybrid rheo bond
boundary           m m p
comm_modify        vel yes
newton             off

region             box block -40 40 0 80 -0.01 0.01 units box
create_box         1 box bond/types 1 extra/bond/per/atom 15 extra/special/per/atom 50
Created orthogonal box = (-40 0 -0.01) to (40 80 0.01)
  2 by 2 by 1 MPI processor grid

region             fluid sphere -10 40 0 30 units box side in
lattice            hex 1.0
Lattice spacing in x,y,z = 1.0745699 1.8612097 1.0745699
create_atoms       1 region fluid
Created 2830 atoms
  using lattice units in orthogonal box = (-40 0 -0.01) to (40 80 0.01)
  create_atoms CPU = 0.001 seconds

region             shell sphere -10 40 0 27 units box side out
group              shell region shell
544 atoms in group shell

set                group shell rheo/status 1
Setting atom values ...
  544 settings made for rheo/status
set                group all vx 0.005 vy -0.04
Setting atom values ...
  2830 settings made for vx
  2830 settings made for vy

# ------ Model parameters ------#

variable           cut equal 3.0
variable           n equal 1.0
variable           rho0 equal 1.0
variable           cs equal 1.0
variable           mp equal ${rho0}/${n}
variable           mp equal 1/${n}
variable           mp equal 1/1
variable           zeta equal 0.05
variable           kappa equal 0.01*${rho0}/${mp}
variable           kappa equal 0.01*1/${mp}
variable           kappa equal 0.01*1/1
variable           dt_max equal 0.1*${cut}/${cs}/3
variable           dt_max equal 0.1*3/${cs}/3
variable           dt_max equal 0.1*3/1/3
variable           eta equal 0.05
variable           Cv equal 1.0
variable           L equal 1.0
variable           Tf equal 1.0

mass               * ${mp}
mass               * 1
timestep           0.1

pair_style         hybrid/overlay rheo ${cut} artificial/visc ${zeta} rheo/solid
pair_style         hybrid/overlay rheo 3 artificial/visc ${zeta} rheo/solid
pair_style         hybrid/overlay rheo 3 artificial/visc 0.05 rheo/solid
pair_coeff         * * rheo
pair_coeff         * * rheo/solid 1.0 1.0 1.0

special_bonds      lj 0.0 1.0 1.0 coul 0.0 1.0 1.0
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        1        1       
  special bond factors coul:  0        1        1       
     0 = max # of 1-2 neighbors
   101 = max # of special neighbors
  special bonds CPU = 0.000 seconds
create_bonds       many shell shell 1 0 1.5
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 3.3
  ghost atom cutoff = 3.3
  binsize = 1.65, bins = 49 49 1
  3 neighbor lists, perpetual/occasional/extra = 2 1 0
  (1) command create_bonds, occasional
      attributes: full, newton off
      pair build: full/bin
      stencil: full/bin/2d
      bin: standard
  (2) pair rheo, perpetual
      attributes: half, newton off
      pair build: half/bin/newtoff
      stencil: full/bin/2d
      bin: standard
  (3) pair rheo/solid, perpetual, trim from (2)
      attributes: half, newton off, cut 1.3
      pair build: trim
      stencil: none
      bin: none
Added 1263 bonds, new total = 1263
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        1        1       
  special bond factors coul:  0        1        1       
     6 = max # of 1-2 neighbors
   101 = max # of special neighbors
  special bonds CPU = 0.000 seconds
special_bonds      lj 0.0 1.0 1.0 coul 1.0 1.0 1.0

bond_style         bpm/spring
bond_coeff         1 1.0 1.0 1.0

# A lower critical strain allows the balloon to pop
#bond_coeff         1 1.0 0.05 1.0

# ------ Drop balloon ------#

fix             1 all rheo ${cut} quintic 0                            shift                            surface/detection coordination 22 8
fix             1 all rheo 3 quintic 0                            shift                            surface/detection coordination 22 8
fix             2 all rheo/viscosity * constant ${eta}
fix             2 all rheo/viscosity * constant 0.05
fix             3 all rheo/pressure * linear
fix             4 all wall/harmonic ylo EDGE 2.0 1.0 1.0
fix             5 all enforce2d

compute         rho all rheo/property/atom rho
compute         phase all rheo/property/atom phase
compute         nbond all nbond/atom

# ------ Output & Run ------ #

thermo          200
thermo_style    custom step time ke press atoms

dump            1 all custom 200 atomDump id type x y vx vy fx fy c_phase c_nbond c_rho
run             30000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- BPM bond style: doi:10.1039/D3SM01373A

@Article{Clemmer2024,
 author =  {Clemmer, Joel T. and Monti, Joseph M. and Lechman, Jeremy B.},
 title =   {A soft departure from jamming: the compaction of deformable
            granular matter under high pressures},
 journal = {Soft Matter},
 year =    2024,
 volume =  20,
 number =  8,
 pages =   {1702--1718}
}

- @article{PalermoInPrep,
 journal = {in prep},
 title = {RHEO: A Hybrid Mesh-Free Model Framework for Dynamic Multi-Phase Flows},
 year = {2024},
 author = {Eric T. Palermo and Ki T. Wolf and Joel T. Clemmer and Thomas C. O'Connor},
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 3.3
  ghost atom cutoff = 3.3
  binsize = 1.65, bins = 49 49 1
  6 neighbor lists, perpetual/occasional/extra = 6 0 0
  (1) pair rheo, perpetual, half/full from (3)
      attributes: half, newton off
      pair build: halffull/newtoff
      stencil: none
      bin: none
  (2) pair rheo/solid, perpetual, trim from (1)
      attributes: half, newton off, cut 1.3
      pair build: trim
      stencil: none
      bin: none
  (3) compute RHEO/KERNEL, perpetual
      attributes: full, newton off
      pair build: full/bin
      stencil: full/bin/2d
      bin: standard
  (4) compute RHEO/GRAD, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
  (5) compute RHEO/VSHIFT, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
  (6) compute RHEO/SURFACE, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 17.63 | 17.64 | 17.65 Mbytes
   Step          Time          KinEng         Press         Atoms   
         0   0              0.0008125      0.00035927734       2830 
       200   20             0.0008125      0.00035927734       2830 
       400   40             0.0008125      0.00035927734       2830 
       600   60             0.0008125      0.00035927734       2830 
       800   80             0.0008125      0.00035927734       2830 
      1000   100            0.0008125      0.00035927734       2830 
      1200   120            0.0008125      0.00035927734       2830 
      1400   140            0.0008125      0.00035927734       2830 
      1600   160            0.0008125      0.00035927734       2830 
      1800   180            0.0008125      0.00035927734       2830 
      2000   200            0.0008125      0.00035927734       2830 
      2200   220            0.0008125      0.00035927734       2830 
      2400   240            0.00079033569  0.00043037861       2830 
      2600   260            0.0007549229   0.00045188383       2830 
      2800   280            0.00072808836  0.00031695003       2830 
      3000   300            0.0007017958   1.6121754e-05       2830 
      3200   320            0.00067479047 -0.00015725514       2830 
      3400   340            0.00064762254 -0.00023361314       2830 
      3600   360            0.00061960255 -0.00033837679       2830 
      3800   380            0.0005857206  -0.00051770716       2830 
      4000   400            0.00055061733 -0.00070309251       2830 
      4200   420            0.00051884719 -0.0008247795        2830 
      4400   440            0.00049022236 -0.00099918413       2830 
      4600   460            0.00046060011 -0.0010923159        2830 
      4800   480            0.00042900173 -0.0011524571        2830 
      5000   500            0.00039751503 -0.0012586358        2830 
      5200   520            0.00036620054 -0.0013973543        2830 
      5400   540            0.00033130023 -0.0015185231        2830 
      5600   560            0.00030565892 -0.0016159836        2830 
      5800   580            0.00028209836 -0.0016925198        2830 
      6000   600            0.00024695044 -0.0017796892        2830 
      6200   620            0.00021190635 -0.0018706272        2830 
      6400   640            0.0001947093  -0.0019146643        2830 
      6600   660            0.00018903936 -0.0019146199        2830 
      6800   680            0.00017753371 -0.0019390155        2830 
      7000   700            0.00015170593 -0.0020247472        2830 
      7200   720            0.00011509692 -0.0021222209        2830 
      7400   740            7.9861785e-05 -0.0022033181        2830 
      7600   760            6.1350463e-05 -0.0022511971        2830 
      7800   780            6.5269523e-05 -0.0022222806        2830 
      8000   800            8.5709569e-05 -0.0021089664        2830 
      8200   820            0.00011746348 -0.0019351493        2830 
      8400   840            0.00015698134 -0.0017079928        2830 
      8600   860            0.00019758065 -0.0014618965        2830 
      8800   880            0.00023338199 -0.0012365832        2830 
      9000   900            0.00026282353 -0.0010348527        2830 
      9200   920            0.00028604776 -0.00085287884       2830 
      9400   940            0.00030388767 -0.000681122         2830 
      9600   960            0.000317589   -0.00052203521       2830 
      9800   980            0.00032716728 -0.00037501187       2830 
     10000   1000           0.00033270692 -0.00025576132       2830 
     10200   1020           0.00033485986 -0.00016554207       2830 
     10400   1040           0.00033476763 -9.8525417e-05       2830 
     10600   1060           0.00033351922 -5.1166347e-05       2830 
     10800   1080           0.00033161645 -2.0773965e-05       2830 
     11000   1100           0.00032913022  2.2384421e-07       2830 
     11200   1120           0.00032618376  1.2304773e-05       2830 
     11400   1140           0.00032310409  1.3725982e-05       2830 
     11600   1160           0.0003202128   9.0431945e-06       2830 
     11800   1180           0.00031760386 -5.3537879e-07       2830 
     12000   1200           0.00031518884 -1.331708e-05        2830 
     12200   1220           0.00031283958 -3.0838612e-05       2830 
     12400   1240           0.0003104901  -5.0038548e-05       2830 
     12600   1260           0.00030811597 -6.9699925e-05       2830 
     12800   1280           0.00030555782 -8.9972287e-05       2830 
     13000   1300           0.00030256671 -0.00011712941       2830 
     13200   1320           0.00029907961 -0.00015495826       2830 
     13400   1340           0.00029504656 -0.00020292633       2830 
     13600   1360           0.0002905184  -0.00024892421       2830 
     13800   1380           0.00028564542 -0.000295085         2830 
     14000   1400           0.00028073246 -0.00034571956       2830 
     14200   1420           0.00027611457 -0.00039341977       2830 
     14400   1440           0.00027217382 -0.0004281012        2830 
     14600   1460           0.00026919129 -0.00045342545       2830 
     14800   1480           0.00026727674 -0.00047323419       2830 
     15000   1500           0.0002663482  -0.00048423944       2830 
     15200   1520           0.00026616663 -0.0004816085        2830 
     15400   1540           0.00026634862 -0.00047573486       2830 
     15600   1560           0.0002664314  -0.00046803192       2830 
     15800   1580           0.00026603348 -0.00045753668       2830 
     16000   1600           0.00026511015 -0.00044676105       2830 
     16200   1620           0.00026373403 -0.00044075794       2830 
     16400   1640           0.00026217342 -0.00043684036       2830 
     16600   1660           0.0002607038  -0.00042774771       2830 
     16800   1680           0.00025951097 -0.00041603026       2830 
     17000   1700           0.00025869088 -0.00040302996       2830 
     17200   1720           0.00025825588 -0.00038415247       2830 
     17400   1740           0.00025818373 -0.00035742127       2830 
     17600   1760           0.00025843381 -0.00032854722       2830 
     17800   1780           0.00025897836 -0.00029821183       2830 
     18000   1800           0.00025981472 -0.00026108907       2830 
     18200   1820           0.00026095775 -0.00021731058       2830 
     18400   1840           0.00026239688 -0.00017030825       2830 
     18600   1860           0.00026404432 -0.00011868778       2830 
     18800   1880           0.00026574247 -5.9556286e-05       2830 
     19000   1900           0.00026729563  2.3014881e-06       2830 
     19200   1920           0.00026852418  6.2100169e-05       2830 
     19400   1940           0.00026929086  0.00012090325       2830 
     19600   1960           0.0002695407   0.00017904223       2830 
     19800   1980           0.00026929677  0.00023112254       2830 
     20000   2000           0.00026863577  0.0002756697        2830 
     20200   2020           0.00026765699  0.0003158399        2830 
     20400   2040           0.00026646841  0.00035200747       2830 
     20600   2060           0.00026516938  0.00038018442       2830 
     20800   2080           0.00026383495  0.00040179111       2830 
     21000   2100           0.00026252489  0.00042030921       2830 
     21200   2120           0.00026128616  0.00043466976       2830 
     21400   2140           0.00026014896  0.00044221445       2830 
     21600   2160           0.00025912325  0.00044531883       2830 
     21800   2180           0.00025821515  0.00044661709       2830 
     22000   2200           0.00025742576  0.00044409089       2830 
     22200   2220           0.00025674938  0.00043634999       2830 
     22400   2240           0.00025617111  0.00042630344       2830 
     22600   2260           0.0002556791   0.00041561603       2830 
     22800   2280           0.00025525963  0.00040166735       2830 
     23000   2300           0.00025489538  0.00038430419       2830 
     23200   2320           0.00025456861  0.0003669402        2830 
     23400   2340           0.00025426747  0.00034972373       2830 
     23600   2360           0.00025398353  0.0003302242        2830 
     23800   2380           0.00025370842  0.00030993088       2830 
     24000   2400           0.00025344084  0.00029143258       2830 
     24200   2420           0.00025318683  0.00027421708       2830 
     24400   2440           0.0002529591   0.00025603123       2830 
     24600   2460           0.0002527713   0.00023950245       2830 
     24800   2480           0.00025264228  0.00022644812       2830 
     25000   2500           0.00025259021  0.00021540748       2830 
     25200   2520           0.00025262892  0.00020544201       2830 
     25400   2540           0.00025276229  0.00019845807       2830 
     25600   2560           0.0002529876   0.00019449958       2830 
     25800   2580           0.00025329374  0.00019082606       2830 
     26000   2600           0.00025366066  0.00018700064       2830 
     26200   2620           0.00025406164  0.00018426061       2830 
     26400   2640           0.00025446737  0.00018098339       2830 
     26600   2660           0.00025484714  0.00017471869       2830 
     26800   2680           0.00025516604  0.00016565557       2830 
     27000   2700           0.00025538911  0.00015493626       2830 
     27200   2720           0.00025548177  0.00014075592       2830 
     27400   2740           0.00025541168  0.00012205573       2830 
     27600   2760           0.00025514889  0.00010039772       2830 
     27800   2780           0.00025467547  7.7069215e-05       2830 
     28000   2800           0.0002539915   5.1158042e-05       2830 
     28200   2820           0.00025312083  2.3468384e-05       2830 
     28400   2840           0.00025211323 -3.2184465e-06       2830 
     28600   2860           0.00025104366 -2.7726301e-05       2830 
     28800   2880           0.00025000263 -5.0202987e-05       2830 
     29000   2900           0.00024907814 -6.9244776e-05       2830 
     29200   2920           0.00024833815 -8.2874516e-05       2830 
     29400   2940           0.0002478155  -9.1854992e-05       2830 
     29600   2960           0.00024750313 -9.766055e-05        2830 
     29800   2980           0.00024735538 -9.9681291e-05       2830 
     30000   3000           0.00024730191 -9.818759e-05        2830 
Loop time of 177.982 on 4 procs for 30000 steps with 2830 atoms

Performance: 1456330.235 tau/day, 168.557 timesteps/s, 477.016 katom-step/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.913     | 27.061     | 34.594     |  87.2 | 15.20
Bond    | 0.22386    | 0.26159    | 0.30792    |   6.0 |  0.15
Neigh   | 0.84412    | 0.84509    | 0.8462     |   0.1 |  0.47
Comm    | 0.50015    | 0.55579    | 0.60346    |   5.2 |  0.31
Output  | 0.65854    | 0.69412    | 0.72473    |   2.8 |  0.39
Modify  | 133.13     | 136        | 137.38     |  14.5 | 76.41
Other   |            | 12.57      |            |       |  7.06

Nlocal:          707.5 ave        1576 max          53 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost:         164.75 ave         239 max          94 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Neighs:        12307.8 ave       27380 max         983 min
Histogram: 2 0 0 0 0 0 1 0 0 1
FullNghs:        23517 ave       53040 max        1502 min
Histogram: 2 0 0 0 0 0 1 0 0 1

Total # of neighbors = 94068
Ave neighs/atom = 33.239576
Ave special neighs/atom = 0.89257951
Neighbor list builds = 783
Dangerous builds = 0
Total wall time: 0:02:58
